Related papers: Quantum dynamics of CO-H$_2$ in full dimensionalit…
This work explores the effect of N2 addition on CO2 dissociation and on the vibrational kinetics of CO2 and CO under various non-equilibrium plasma conditions. A self-consistent kinetic model, previously validated for pure CO2 and CO2-O2…
State-selected total cross sections and thermal rate coefficients are computed for the HD + $ortho$-/$para$-H$_2$ rotational energy transfer collision at low temperatures: 2 K $\lesssim$ T $\lesssim$ 300 K. A modified H$_2$-H$_2$ potential…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
A new versatile model providing S2 fluorescence spectrum as a function of time is developed with the aim of interpreting high resolution cometary spectra. For the S2 molecule, it is important to take into account both chemical and dynamic…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
Quantum particle simulations have largely been based on time-independent, split-operator schemes in which kinetic and potential operators are interwoven to provide accurate approximations to system dynamics. These simulations can be very…
Quantum scattering calculations are reported for the H+HCl(v,j=0) and H+DCl(v,j=0) collisions for vibrational levels v=0-2 of the diatoms. Calculations were performed for incident kinetic energies in the range 10-7 to 10-1 eV, for total…
Quantum electrodynamic effects have been systematically tested in the progression of rotational quantum states in the $X ^{1}\Sigma_{g}^{+}, v=0$ vibronic ground state of molecular hydrogen. High-precision Doppler-free spectroscopy of the…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
We separate a Bose-Einstein condensate into an array of 2D sheets using a 1D optical lattice, and then excite quantized vibrational motion in the direction normal to the sheets. Collisions between atoms induce vibrational de-excitation,…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
The remote sensing of abundance and properties of HCl -- the main atmospheric reservoir of Cl atoms which directly participate in ozone depletion -- are important for monitoring the partitioning of chlorine between "ozone-depleting" and…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…
We observed comet C/2016 R2 (PANSTARRS) with the ARO 10-m SMT, and report the first detection of CO emission from this comet with amounts high enough to be the primary driver of activity. We obtained spectra and maps of the CO J=2-1…
The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our results are in good agreement with the roto-vibrational features…
A mixed quantal-semiquantal theory is presented in which the semiquantal squeezed-state wave packet describes the heavy degrees of freedom. We first derive mean-field equations of motion from the time-dependent variational principle. Then,…
We present a digital quantum computation of two-hadron scattering in a $Z_2$ lattice gauge theory in 1+1 dimensions. We prepare well-separated single-particle wave packets with desired momentum-space wavefunctions, and simulate their…